PUBCHEM-ZINC06468917

MMsINC code: MMs03750512

• Type: Neutral
• Formula: C₈H₁₆N₂O₆
• SMILES: O(C(C(N)C(O)=O)C)C(O)CC(N)C(O)=O
• InChI: InChI=1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=42.9739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.224 g/mol
• logS: 0.68525
• SlogP: -2.0762
• Reactive groups: 0

Topological Properties

• Globularity: 0.104485
• Sterimol/B1: 2.00076
• Sterimol/B2: 3.18616
• Sterimol/B3: 3.31825
• Sterimol/B4: 6.58263
• Sterimol/L: 13.1556

Surface and Volume Properties

• Accessible surface: 440.893
• Positive charged surface: 296.491
• Negative charged surface: 144.402
• Volume: 207.5
• Hydrophobic surface: 122.989
• Hydrophilic surface: 317.904

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1